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Acta Cryst. (2013). E69, m284-m285
[ doi:10.1107/S1600536813010532 ]

(Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide

G. Cavallo, H. Neukirch, P. Metrangolo, T. Pilati, G. Resnati and G. Terraneo


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT434_ALERT_2_A Short Inter HL..HL Contact I1 .. I4 . 3.41 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1 or I2) and nucleophilic region of a molecule or molecular fragmen (I4).
PLAT434_ALERT_2_A Short Inter HL..HL Contact  I2     ..  I4      .       3.42 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1 or I2) and nucleophilic region of a molecule or molecular fragmen (I4).

Alert level B Crystal system given = monoclinic PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for F4
Alert level C PLAT019_ALERT_1_C Check _diffrn_measured_fraction_theta_full/_max 0.989 PLAT230_ALERT_2_C Hirshfeld Test Diff for I1 -- C8 .. 6.3 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C26 -- C27 .. 5.7 su PLAT234_ALERT_4_C Large Hirshfeld Difference F11 -- C29 .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for K1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C5 -C10 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C15 -C20 1.37 Ang. PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C25 -C30 1.36 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0087 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.873 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.34 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT434_ALERT_2_G Short Inter HL..HL Contact F1 .. F7 . 2.84 Ang.
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1 or I2) and nucleophilic region of a molecule or molecular fragmen (I4).
PLAT434_ALERT_2_G Short Inter HL..HL Contact  F6     ..  F8      .       2.83 Ang. 
Author Response: This short intermolecular contact is known as halogen bond (XB) and occurs, as in this case, when there is evidence of a net attractive interaction between an electrophilic region on a halogen atom belonging to a molecule (I1 or I2) and nucleophilic region of a molecule or molecular fragmen (I4).
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              I                                                                
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          53 Perc.

2 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 15 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: All authors contributed significantly to this work. The design and the synthesis of the neutral receptor were carried out by P.M., H.N and G.R. G.C. crystallized the title compound. T.P and G.T performed the x-ray diffraction experiments. P.M, G.R. and G.T. final analysis and write up.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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